# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 101216dm in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 591.04 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.8256 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.6559 _cell_length_b 5.2957 _cell_length_c 29.4420 _cell_angle_alpha 90.000 _cell_angle_beta 102.453 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 70130.48 79557.74 2036.12 o 4 0 0 1043.07 1336.11 127.76 o 6 0 0 2617.62 2489.80 135.10 o 8 0 0 30804.44 31260.35 676.00 o 10 0 0 37236.58 35677.28 779.24 o 12 0 0 15250.18 14258.98 1004.54 o 14 0 0 2641.70 2855.52 399.51 o 16 0 0 698.39 646.05 350.80 o 18 0 0 294.90 -154.25 363.62 o 1 1 0 3271.59 3283.21 270.47 o 3 1 0 30635.00 35102.77 653.28 o 5 1 0 6477.19 7218.83 200.66 o 7 1 0 5012.10 4441.38 161.71 o 9 1 0 12.22 65.28 245.05 o 11 1 0 62.57 240.93 101.43 o 13 1 0 107.05 223.04 118.62 o 15 1 0 424.19 300.49 149.42 o 17 1 0 17.49 160.28 266.57 o 19 1 0 23.32 28.50 282.63 o 0 2 0 89158.10 96562.97 3745.12 o 2 2 0 43929.67 44978.85 1266.42 o 4 2 0 9762.38 9459.17 228.25 o 6 2 0 8883.41 8785.79 247.07 o 8 2 0 18846.15 18772.53 477.17 o 10 2 0 11778.73 10529.06 333.47 o 12 2 0 1129.29 918.27 151.44 o 14 2 0 1041.62 1062.57 164.47 o 16 2 0 499.43 603.51 198.86 o 18 2 0 265.71 264.06 525.56 o 1 3 0 523.04 296.18 108.99 o 3 3 0 7461.84 5804.36 199.69 o 5 3 0 18828.02 17690.63 489.74 o 7 3 0 6650.71 5590.33 644.00 o 9 3 0 34.03 174.23 127.38 o 11 3 0 223.21 196.51 164.51 o 13 3 0 526.03 386.61 169.31 o 15 3 0 459.16 112.90 182.66 o 17 3 0 124.58 110.94 195.56 o 0 4 0 94.80 -70.07 164.50 o 2 4 0 1140.03 1227.79 180.74 o 4 4 0 1866.58 2259.94 249.17 o 6 4 0 3007.88 3486.27 249.14 o 8 4 0 952.51 1275.03 211.17 o 10 4 0 198.14 351.42 177.02 o 12 4 0 8.60 -167.86 165.82 o 14 4 0 61.25 -65.11 223.52 o 1 5 0 625.09 520.80 147.69 o 3 5 0 874.31 1143.83 306.36 o 5 5 0 1158.77 969.07 309.78 o 7 5 0 264.28 381.85 185.62 o 9 5 0 153.87 -60.08 197.04 o 11 5 0 77.80 405.49 279.44 o 0 6 0 0.42 131.18 297.39 o 2 6 0 0.55 193.99 273.89 o 4 6 0 34.72 306.72 226.85 o 6 6 0 6.01 156.42 240.13 o -19 1 1 391.70 569.41 448.43 o -17 1 1 613.16 420.46 266.01 o -15 1 1 772.58 934.33 208.44 o -13 1 1 3198.31 3259.49 257.55 o -11 1 1 11684.95 10431.55 1387.17 o -9 1 1 40676.68 39519.80 735.66 o -7 1 1 26670.74 26459.12 498.01 o -5 1 1 11383.50 11567.50 297.23 o -3 1 1 9309.54 9693.35 200.51 o -1 1 1 86662.74 101827.56 2164.23 o 1 1 1 121931.91 144929.69 3914.27 o 3 1 1 256158.47 279076.38 5125.07 o 5 1 1 9105.30 8612.66 174.63 o 7 1 1 6631.70 6237.48 249.71 o 9 1 1 23815.18 21407.16 382.60 o 11 1 1 17628.25 16137.52 992.38 o 13 1 1 6101.84 5856.72 220.27 o 15 1 1 500.35 573.29 161.41 o 17 1 1 533.48 251.64 253.47 o 19 1 1 255.08 301.50 290.30 o -18 2 1 95.66 70.28 201.74 o -16 2 1 515.89 343.39 183.73 o -14 2 1 200.48 256.19 160.84 o -12 2 1 467.67 109.09 191.42 o -10 2 1 11.30 -67.18 168.67 o -8 2 1 1865.90 2017.75 146.49 o -6 2 1 25331.38 25524.90 511.47 o -4 2 1 25980.58 26499.01 520.00 o -2 2 1 2753.84 2962.24 254.45 o 0 2 1 2942.13 2591.74 235.22 o 2 2 1 235.24 256.16 85.86 o 4 2 1 15475.24 14685.75 325.57 o 6 2 1 33055.52 31985.72 830.12 o 8 2 1 7029.61 5786.16 220.89 o 10 2 1 1048.34 939.67 129.97 o 12 2 1 914.33 1142.64 141.58 o 14 2 1 383.99 310.59 148.74 o 16 2 1 403.70 301.36 185.16 o 18 2 1 130.36 324.24 302.64 o -17 3 1 167.89 218.56 196.75 o -15 3 1 249.72 531.75 177.50 o -13 3 1 450.64 770.26 208.84 o -11 3 1 1873.93 2370.74 208.91 o -9 3 1 803.53 750.48 146.82 o -7 3 1 6599.21 6994.81 254.83 o -5 3 1 7693.07 7201.26 222.70 o -3 3 1 4163.59 4377.85 175.76 o -1 3 1 9559.63 8229.68 615.28 o 1 3 1 13838.94 13642.65 468.09 o 3 3 1 4905.57 4552.18 177.39 o 5 3 1 5975.49 6449.16 253.84 o 7 3 1 3437.90 4018.83 265.41 o 9 3 1 5285.80 5500.21 253.40 o 11 3 1 1911.72 2304.19 374.21 o 13 3 1 481.55 489.83 159.47 o 15 3 1 160.31 -58.29 168.27 o 17 3 1 70.89 138.25 232.19 o -14 4 1 463.02 364.50 257.01 o -12 4 1 396.33 377.08 159.32 o -10 4 1 417.92 461.20 179.96 o -8 4 1 602.80 453.13 170.29 o -6 4 1 1416.54 1048.64 179.37 o -4 4 1 4341.31 3764.51 197.23 o -2 4 1 4835.87 4298.09 203.16 o 0 4 1 937.95 630.87 154.24 o 2 4 1 1675.90 1538.27 180.48 o 4 4 1 3251.75 3142.35 177.85 o 6 4 1 2526.44 2542.65 458.69 o 8 4 1 1776.29 1664.09 169.72 o 10 4 1 346.71 110.52 156.86 o 12 4 1 171.69 133.08 206.69 o 14 4 1 161.78 175.90 329.39 o -11 5 1 1.01 -229.11 198.73 o -9 5 1 2.73 -207.10 187.93 o -7 5 1 126.69 81.18 261.07 o -5 5 1 268.60 185.87 234.15 o -3 5 1 307.60 548.03 197.11 o -1 5 1 26.37 -45.69 166.41 o 1 5 1 12.11 -71.63 156.97 o 3 5 1 71.76 -169.13 150.94 o 5 5 1 252.68 245.17 206.59 o 7 5 1 257.30 349.79 261.92 o 9 5 1 56.66 343.72 207.82 o 11 5 1 2.04 27.30 561.45 o -6 6 1 80.34 220.90 226.77 o -4 6 1 132.22 255.22 368.10 o -2 6 1 134.63 477.70 318.75 o 0 6 1 241.78 504.04 227.17 o 2 6 1 126.47 -29.48 305.93 o 4 6 1 184.67 148.33 222.22 o 6 6 1 63.76 -114.51 302.52 o -18 0 2 646.75 735.78 407.20 o -16 0 2 1151.46 511.46 352.93 o -14 0 2 2356.65 1809.96 356.35 o -12 0 2 12494.31 11192.60 369.54 o -10 0 2 38147.65 38050.24 1466.86 o -8 0 2 16260.35 15685.31 479.42 o -6 0 2 30739.38 30050.63 812.73 o -4 0 2 1848.11 1749.13 140.79 o -2 0 2 95973.13 105809.77 2693.05 o 2 0 2 200014.55 216525.00 5287.65 o 4 0 2 41070.07 39199.83 1315.04 o 6 0 2 2555.51 2283.76 142.19 o 8 0 2 8709.53 8113.13 230.74 o 10 0 2 23389.27 21519.61 718.88 o 12 0 2 15481.78 14434.34 548.84 o 14 0 2 4356.45 4188.64 452.49 o 16 0 2 961.41 708.43 358.06 o 18 0 2 69.03 294.82 390.96 o -19 1 2 7.26 482.28 306.81 o -17 1 2 28.64 -116.60 255.99 o -15 1 2 818.30 425.67 152.33 o -13 1 2 935.41 604.98 170.28 o -11 1 2 329.25 313.13 232.56 o -9 1 2 38.41 97.27 110.31 o -7 1 2 880.23 752.54 116.31 o -5 1 2 10824.63 10479.26 354.25 o -3 1 2 30295.42 32476.54 527.98 o -1 1 2 5353.60 5140.50 149.86 o 1 1 2 827.40 706.99 38.09 o 3 1 2 10232.34 10957.62 226.30 o 5 1 2 4145.82 4627.78 149.65 o 7 1 2 11628.76 10726.73 194.54 o 9 1 2 1216.68 1035.35 81.91 o 11 1 2 379.00 461.17 113.40 o 13 1 2 456.97 650.40 131.73 o 15 1 2 82.73 142.98 150.01 o 17 1 2 79.19 -210.61 245.89 o 19 1 2 26.23 -421.08 281.15 o -18 2 2 293.03 430.08 208.52 o -16 2 2 606.12 390.55 181.66 o -14 2 2 1324.53 1373.21 392.67 o -12 2 2 1488.55 1475.13 178.94 o -10 2 2 7759.43 7318.35 271.32 o -8 2 2 18444.27 18375.96 469.66 o -6 2 2 17716.96 17200.44 363.73 o -4 2 2 11248.93 11181.22 211.50 o -2 2 2 15515.38 16098.17 395.88 o 0 2 2 31890.57 34190.72 979.00 o 2 2 2 32008.50 33853.84 754.75 o 4 2 2 23296.71 24863.37 492.21 o 6 2 2 14189.01 15075.36 328.51 o 8 2 2 7389.54 8308.59 386.38 o 10 2 2 4077.61 4125.70 198.03 o 12 2 2 5941.47 5423.62 219.52 o 14 2 2 1071.56 1279.13 169.05 o 16 2 2 395.11 454.88 193.16 o 18 2 2 222.97 -1.38 411.90 o -17 3 2 166.24 121.73 200.55 o -15 3 2 680.61 698.32 206.24 o -13 3 2 706.31 599.45 205.81 o -11 3 2 367.64 594.99 185.36 o -9 3 2 331.27 590.07 137.99 o -7 3 2 2805.13 2889.73 173.97 o -5 3 2 11142.83 10446.66 262.05 o -3 3 2 20670.82 20552.38 421.88 o -1 3 2 2126.22 2437.48 138.64 o 1 3 2 1608.52 1612.53 344.60 o 3 3 2 1014.04 853.70 97.43 o 5 3 2 7733.26 7019.15 232.31 o 7 3 2 7427.50 6685.06 248.51 o 9 3 2 2551.30 2538.61 157.99 o 11 3 2 225.95 263.63 133.52 o 13 3 2 358.47 492.36 165.17 o 15 3 2 182.63 149.64 174.35 o 17 3 2 112.06 -10.10 562.94 o -14 4 2 68.02 234.39 178.95 o -12 4 2 54.34 260.67 203.74 o -10 4 2 133.47 107.06 163.33 o -8 4 2 781.59 989.60 195.03 o -6 4 2 1204.17 1318.45 194.38 o -4 4 2 2779.19 2706.96 182.19 o -2 4 2 1067.18 998.27 131.66 o 0 4 2 109.24 141.66 107.84 o 2 4 2 648.61 465.72 99.40 o 4 4 2 1254.20 1282.62 119.39 o 6 4 2 1610.56 1512.34 155.29 o 8 4 2 1062.61 1377.02 208.58 o 10 4 2 282.17 52.26 193.34 o 12 4 2 41.09 -114.92 199.61 o 14 4 2 76.02 -381.92 395.17 o -11 5 2 166.77 103.92 213.85 o -9 5 2 253.15 448.65 360.20 o -7 5 2 422.96 241.84 293.11 o -5 5 2 696.06 550.43 200.90 o -3 5 2 610.52 981.58 217.55 o -1 5 2 1091.82 951.95 366.82 o 1 5 2 578.00 432.83 148.80 o 3 5 2 822.99 689.45 284.36 o 5 5 2 744.60 624.41 201.19 o 7 5 2 535.51 578.95 203.87 o 9 5 2 108.71 -331.36 220.90 o 11 5 2 137.41 139.05 833.20 o -6 6 2 3.73 76.21 333.49 o -4 6 2 0.57 127.79 230.09 o -2 6 2 24.05 133.31 295.25 o 0 6 2 2.78 165.79 286.28 o 4 6 2 3.58 -243.55 315.33 o 6 6 2 6.74 -181.17 300.81 o -19 1 3 408.22 561.48 673.82 o -17 1 3 890.77 932.62 284.65 o -15 1 3 1233.58 1250.48 170.61 o -13 1 3 2466.13 2769.47 201.21 o -11 1 3 17921.27 17823.17 590.36 o -9 1 3 45952.47 45863.90 1381.96 o -7 1 3 46422.99 46607.69 1010.52 o -5 1 3 7192.00 7268.38 396.78 o -3 1 3 4376.54 4081.86 91.52 o -1 1 3 46362.44 52578.86 941.78 o 1 1 3 164610.72 186403.59 3703.10 o 3 1 3 86766.89 91681.07 1593.24 o 5 1 3 17467.23 17797.27 283.68 o 7 1 3 11550.43 11256.66 204.80 o 9 1 3 5836.92 5324.50 140.22 o 11 1 3 9980.79 9091.36 256.04 o 13 1 3 3635.84 3317.52 184.84 o 15 1 3 1858.34 1835.09 198.45 o 17 1 3 484.12 299.02 266.62 o 19 1 3 152.40 82.16 303.83 o -18 2 3 92.69 67.87 207.61 o -16 2 3 389.89 569.11 191.66 o -14 2 3 378.48 404.25 182.17 o -12 2 3 1891.50 1822.38 187.85 o -10 2 3 169.51 130.60 146.60 o -8 2 3 344.86 611.50 213.80 o -6 2 3 11509.12 11198.35 258.45 o -4 2 3 28820.40 28849.04 532.90 o -2 2 3 15510.16 15993.68 376.68 o 0 2 3 388.97 400.90 64.04 o 2 2 3 988.84 1190.46 130.44 o 4 2 3 23516.88 23809.24 421.31 o 6 2 3 8376.70 8208.58 209.56 o 8 2 3 6551.79 5867.73 187.31 o 10 2 3 1290.26 1364.35 133.78 o 12 2 3 6.56 324.34 129.72 o 14 2 3 174.92 311.56 151.77 o 16 2 3 307.15 200.42 181.49 o 18 2 3 72.42 409.04 313.20 o -17 3 3 303.42 312.03 284.43 o -15 3 3 508.39 749.72 243.05 o -13 3 3 866.10 1334.89 215.93 o -11 3 3 1261.13 1504.32 192.52 o -9 3 3 1244.37 1642.61 167.87 o -7 3 3 5794.82 5811.94 231.18 o -5 3 3 6780.64 6387.52 325.07 o -3 3 3 14275.68 13537.23 354.59 o -1 3 3 10922.22 10539.15 301.14 o 1 3 3 1982.45 2186.75 137.21 o 3 3 3 4047.87 3526.93 131.97 o 5 3 3 2948.26 2900.48 142.71 o 7 3 3 2887.65 3628.63 165.29 o 9 3 3 4763.48 5186.67 304.35 o 11 3 3 1348.92 1454.96 163.16 o 13 3 3 230.53 72.75 186.37 o 15 3 3 145.50 -157.81 211.67 o -14 4 3 345.46 638.50 250.88 o -12 4 3 899.00 957.87 275.52 o -10 4 3 703.45 913.09 189.62 o -8 4 3 153.13 -202.13 161.15 o -6 4 3 1695.54 1259.05 187.44 o -4 4 3 5315.80 4654.61 369.81 o -2 4 3 3632.24 3499.81 196.69 o 0 4 3 2744.65 2384.06 203.07 o 2 4 3 832.02 814.10 107.61 o 4 4 3 1886.70 2068.10 159.61 o 6 4 3 2762.34 2505.52 229.44 o 8 4 3 1279.52 938.74 246.97 o 10 4 3 421.84 377.81 180.06 o 12 4 3 278.96 467.13 209.31 o 14 4 3 93.16 -90.93 218.21 o -11 5 3 19.58 -97.42 344.39 o -9 5 3 1.95 88.87 334.13 o -7 5 3 53.89 74.50 199.11 o -5 5 3 377.73 569.69 198.93 o -3 5 3 308.61 358.20 205.21 o -1 5 3 35.60 27.34 169.77 o 1 5 3 30.41 33.86 137.14 o 3 5 3 1.65 -83.06 174.10 o 5 5 3 137.74 321.74 245.26 o 7 5 3 150.34 261.50 248.68 o 9 5 3 35.98 268.65 645.19 o 11 5 3 4.25 -112.59 252.95 o -6 6 3 111.56 253.80 317.04 o -4 6 3 70.31 108.53 280.30 o -2 6 3 255.98 338.83 308.07 o 0 6 3 95.93 -113.66 264.91 o 4 6 3 148.57 124.77 319.18 o 6 6 3 82.61 -175.61 294.82 o -20 0 4 291.88 763.98 470.01 o -18 0 4 1106.09 1559.15 441.38 o -16 0 4 1147.56 791.75 380.71 o -14 0 4 2422.57 1994.12 360.63 o -12 0 4 5592.77 4954.32 392.67 o -10 0 4 28682.55 30474.83 866.36 o -8 0 4 112970.73 118323.63 3058.41 o -6 0 4 47188.96 49830.12 1658.49 o -4 0 4 3012.69 2944.62 116.50 o -2 0 4 187468.75 213220.64 5409.95 o 0 0 4 71272.05 85763.34 2118.11 o 2 0 4 143306.94 168585.25 3355.29 o 4 0 4 74603.98 77206.86 1563.28 o 6 0 4 8852.02 8346.75 274.29 o 8 0 4 6630.24 6651.57 210.84 o 10 0 4 13526.44 13645.55 368.60 o 12 0 4 9311.32 8568.19 348.19 o 14 0 4 3056.87 3459.27 438.82 o 16 0 4 339.03 693.90 332.42 o 18 0 4 284.70 705.01 411.04 o -19 1 4 1.06 309.79 304.53 o -17 1 4 140.50 326.75 268.82 o -15 1 4 679.35 385.71 241.03 o -13 1 4 837.93 863.07 181.27 o -11 1 4 12.48 35.76 137.30 o -9 1 4 870.63 967.01 145.81 o -7 1 4 76.62 11.97 220.56 o -5 1 4 24728.91 26178.91 776.34 o -3 1 4 33934.82 36923.72 599.57 o -1 1 4 2347.74 3109.69 80.49 o 1 1 4 3785.34 3976.97 97.63 o 3 1 4 18460.83 15988.29 282.77 o 5 1 4 245.96 384.22 51.70 o 7 1 4 10639.33 10444.02 198.33 o 9 1 4 4246.37 4014.00 126.21 o 11 1 4 250.98 262.23 114.03 o 13 1 4 12.85 87.52 126.01 o 15 1 4 1.55 -233.00 155.33 o 17 1 4 34.95 127.65 244.08 o -18 2 4 415.48 675.70 218.53 o -16 2 4 976.26 1051.85 287.76 o -14 2 4 457.22 377.43 224.92 o -12 2 4 2696.64 2882.54 210.98 o -10 2 4 9779.73 8769.53 421.27 o -8 2 4 26241.58 24575.76 898.20 o -6 2 4 24998.17 24210.29 490.06 o -4 2 4 17410.33 16688.65 299.34 o -2 2 4 13244.13 11893.43 363.05 o 0 2 4 40524.98 42797.41 1102.60 o 2 2 4 58781.22 62003.25 1268.76 o 4 2 4 10316.60 8911.58 204.46 o 6 2 4 9710.21 9449.18 207.21 o 8 2 4 4956.61 4980.97 177.38 o 10 2 4 4201.88 4402.43 211.77 o 12 2 4 2721.13 2710.03 181.95 o 14 2 4 1226.08 1070.13 202.22 o 16 2 4 262.82 439.31 196.87 o 18 2 4 103.74 -10.84 299.14 o -17 3 4 66.95 135.29 201.04 o -15 3 4 535.24 426.23 223.01 o -13 3 4 1696.02 1610.10 216.87 o -11 3 4 68.57 152.89 180.15 o -9 3 4 794.87 721.63 142.85 o -7 3 4 2590.82 2494.56 164.42 o -5 3 4 7876.00 6337.83 161.74 o -3 3 4 18432.22 16982.85 507.77 o -1 3 4 11759.58 11151.09 316.41 o 1 3 4 254.79 129.60 82.60 o 3 3 4 314.63 393.92 76.25 o 5 3 4 3525.90 3010.12 145.77 o 7 3 4 7336.23 6606.39 239.24 o 9 3 4 2332.67 2320.99 159.94 o 11 3 4 442.33 518.24 141.50 o 13 3 4 165.32 86.95 152.59 o 15 3 4 95.99 252.90 216.19 o -14 4 4 201.91 728.05 244.04 o -12 4 4 228.30 400.65 206.27 o -10 4 4 62.06 100.34 165.84 o -8 4 4 947.30 951.63 177.17 o -6 4 4 1013.25 1449.31 194.06 o -4 4 4 2787.02 2821.83 263.44 o -2 4 4 1597.59 1707.77 179.28 o 0 4 4 2085.58 2146.90 167.18 o 2 4 4 449.42 440.46 103.53 o 4 4 4 420.12 508.32 148.54 o 6 4 4 813.15 1250.22 262.35 o 8 4 4 735.98 956.99 225.21 o 10 4 4 205.36 40.28 198.77 o 12 4 4 124.17 65.79 190.46 o 14 4 4 9.23 71.30 242.80 o -11 5 4 268.07 359.34 367.89 o -9 5 4 308.38 346.03 233.92 o -7 5 4 484.89 391.66 306.15 o -5 5 4 434.61 515.80 359.34 o -3 5 4 941.14 978.12 240.99 o -1 5 4 714.73 966.25 1028.25 o 1 5 4 699.60 368.09 181.02 o 3 5 4 846.29 490.95 276.88 o 5 5 4 404.19 862.67 1102.17 o 7 5 4 437.32 922.89 274.77 o 9 5 4 147.33 429.17 805.64 o 11 5 4 50.63 -81.15 248.74 o -6 6 4 1.81 231.16 332.42 o -4 6 4 18.17 -34.18 269.19 o -2 6 4 15.87 -96.57 281.15 o 0 6 4 0.59 -106.39 267.91 o 4 6 4 0.83 197.83 305.51 o 6 6 4 1.24 -132.46 299.10 o -19 1 5 566.81 614.65 356.99 o -17 1 5 1202.13 1381.12 299.80 o -15 1 5 1623.86 1410.87 268.77 o -13 1 5 1283.86 1403.06 170.26 o -11 1 5 9371.19 9333.18 582.70 o -9 1 5 40313.57 43482.75 1159.87 o -7 1 5 70797.18 75531.85 1596.17 o -5 1 5 50485.52 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